#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:07:10 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257943 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557412.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1557412
loop_
_publ_author_name
'Payne, Jack'
'McKeown, Paul'
'Mahon, Mary F.'
'Emanuelsson, Emma A. C.'
'Jones, Matthew D.'
_publ_section_title
;
 Mono- and dimeric zinc(ii) complexes for PLA production and degradation
 into methyl lactate -- a chemical recycling method
;
_journal_issue                   13
_journal_name_full               'Polymer Chemistry'
_journal_page_first              2381
_journal_page_last               2389
_journal_paper_doi               10.1039/D0PY00192A
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C46 H62 N2 O2 Zn2'
_chemical_formula_weight         805.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-12-16 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.301(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.1264(8)
_cell_length_b                   18.5514(5)
_cell_length_c                   18.1043(5)
_cell_measurement_reflns_used    27495
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.2510
_cell_measurement_theta_min      3.4070
_cell_volume                     8438.8(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
; 
 SHELXT 
G.M.Sheldrick,Acta Crystallogr.,Sect. A: Found.Crystallogr., 2008, 64,112-122.
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16863
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.317
_diffrn_reflns_theta_min         3.411
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.679
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       cube
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     966
_refine_ls_number_reflns         16863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0708P)²+9.1085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1338
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14946
_reflns_number_total             16863
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0py00192a2.cif
_cod_data_source_block           '[Zn(1)Et]2'
_cod_depositor_comments
;Adding full bibliography for 1557407--1557412.cif.

 Adding full bibliography for 1557407--1557412.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557412
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.730
_shelx_estimated_absorpt_t_max   0.850
_oxdiff_exptl_absorpt_empirical_full_min 0.673
_oxdiff_exptl_absorpt_empirical_full_max 1.319
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.25547(2) 0.27609(3) 0.64929(3) 0.02011(12) Uani 1 1 d . . . . .
O1 O 0.30705(10) 0.37108(14) 0.63981(16) 0.0178(5) Uani 1 1 d . . . . .
N1 N 0.24091(13) 0.48459(17) 0.57171(18) 0.0213(7) Uani 1 1 d . . . . .
C1 C 0.24733(19) 0.2189(2) 0.7405(2) 0.0269(8) Uani 1 1 d . . . . .
H1A H 0.2258 0.2481 0.7750 0.032 Uiso 1 1 calc R U . . .
H1B H 0.2257 0.1760 0.7276 0.032 Uiso 1 1 calc R U . . .
Zn2 Zn 0.24400(2) 0.43225(3) 0.66910(3) 0.02226(12) Uani 1 1 d . . . . .
O2 O 0.19517(10) 0.34420(15) 0.62666(14) 0.0176(5) Uani 1 1 d . . . . .
N2 N 0.26407(13) 0.24779(17) 0.54243(17) 0.0176(6) Uani 1 1 d . . . . .
C2 C 0.2953(2) 0.1922(3) 0.7833(3) 0.0390(12) Uani 1 1 d . . . . .
H2A H 0.3181 0.1637 0.7506 0.059 Uiso 1 1 calc R U . . .
H2B H 0.2835 0.1622 0.8247 0.059 Uiso 1 1 calc R U . . .
H2C H 0.3155 0.2335 0.8023 0.059 Uiso 1 1 calc R U . . .
Zn3 Zn 0.26620(2) 0.79098(3) 0.64033(3) 0.02049(12) Uani 1 1 d . . . . .
O3 O 0.30708(10) 0.88947(15) 0.60939(15) 0.0191(5) Uani 1 1 d . . . . .
N3 N 0.22769(14) 0.98716(18) 0.5408(2) 0.0227(7) Uani 1 1 d . . . . .
C3 C 0.23334(19) 0.4520(3) 0.7757(2) 0.0351(11) Uani 1 1 d . . . . .
H3A H 0.2433 0.5027 0.7860 0.042 Uiso 1 1 calc R U . . .
H3B H 0.1951 0.4465 0.7873 0.042 Uiso 1 1 calc R U . . .
Zn4 Zn 0.24479(2) 0.94847(3) 0.64299(3) 0.02268(12) Uani 1 1 d . . . . .
O4 O 0.19889(10) 0.84782(15) 0.62723(15) 0.0191(5) Uani 1 1 d . . . . .
N4 N 0.26517(13) 0.75160(17) 0.53674(18) 0.0193(6) Uani 1 1 d . . . . .
C4 C 0.2656(3) 0.4026(3) 0.8268(3) 0.0474(14) Uani 1 1 d . . . . .
H4A H 0.2602 0.3523 0.8120 0.071 Uiso 1 1 calc R U . . .
H4B H 0.2538 0.4091 0.8779 0.071 Uiso 1 1 calc R U . . .
H4C H 0.3035 0.4147 0.8232 0.071 Uiso 1 1 calc R U . . .
C5 C 0.28729(18) 0.7462(3) 0.7348(2) 0.0301(10) Uani 1 1 d . . . . .
H5A H 0.3145 0.7090 0.7248 0.036 Uiso 1 1 calc R U . . .
H5B H 0.3041 0.7835 0.7663 0.036 Uiso 1 1 calc R U . . .
C6 C 0.2427(2) 0.7120(3) 0.7776(3) 0.0415(12) Uani 1 1 d . . . . .
H6A H 0.2192 0.7496 0.7969 0.062 Uiso 1 1 calc R U . . .
H6B H 0.2576 0.6841 0.8188 0.062 Uiso 1 1 calc R U . . .
H6C H 0.2224 0.6799 0.7450 0.062 Uiso 1 1 calc R U . . .
C7 C 0.2485(2) 0.9887(3) 0.7434(3) 0.0411(12) Uani 1 1 d . . . . .
H7A H 0.2811 1.0183 0.7476 0.049 Uiso 1 1 calc R U . . .
H7B H 0.2177 1.0213 0.7503 0.049 Uiso 1 1 calc R U . . .
C8 C 0.2486(5) 0.9354(5) 0.8042(4) 0.109(4) Uani 1 1 d . . . . .
H8A H 0.2169 0.9050 0.8004 0.164 Uiso 1 1 calc R U . . .
H8B H 0.2486 0.9608 0.8518 0.164 Uiso 1 1 calc R U . . .
H8C H 0.2806 0.9053 0.8008 0.164 Uiso 1 1 calc R U . . .
C9 C 0.33914(16) 0.3851(2) 0.5828(2) 0.0177(7) Uani 1 1 d . . . . .
C10 C 0.31956(16) 0.4247(2) 0.5207(2) 0.0201(8) Uani 1 1 d . . . . .
C11 C 0.35145(15) 0.4309(2) 0.4565(2) 0.0193(8) Uani 1 1 d . . . . .
H11 H 0.3374 0.4549 0.4144 0.023 Uiso 1 1 calc R U . . .
C12 C 0.40202(16) 0.4031(2) 0.4535(2) 0.0217(8) Uani 1 1 d . . . . .
C13 C 0.42170(16) 0.3708(2) 0.5183(2) 0.0206(8) Uani 1 1 d . . . . .
H13 H 0.4574 0.3539 0.5180 0.025 Uiso 1 1 calc R U . . .
C14 C 0.39283(15) 0.3617(2) 0.5830(2) 0.0183(8) Uani 1 1 d . . . . .
C15 C 0.43690(17) 0.4068(3) 0.3849(2) 0.0264(9) Uani 1 1 d . . . . .
C16 C 0.41039(19) 0.4492(3) 0.3219(3) 0.0347(11) Uani 1 1 d . . . . .
H16A H 0.3765 0.4264 0.3086 0.052 Uiso 1 1 calc R U . . .
H16B H 0.4338 0.4494 0.2788 0.052 Uiso 1 1 calc R U . . .
H16C H 0.4039 0.4989 0.3379 0.052 Uiso 1 1 calc R U . . .
C17 C 0.49054(19) 0.4432(3) 0.4034(3) 0.0359(11) Uani 1 1 d . . . . .
H17A H 0.4840 0.4917 0.4230 0.054 Uiso 1 1 calc R U . . .
H17B H 0.5120 0.4468 0.3585 0.054 Uiso 1 1 calc R U . . .
H17C H 0.5096 0.4145 0.4404 0.054 Uiso 1 1 calc R U . . .
C18 C 0.4472(2) 0.3297(3) 0.3581(3) 0.0355(10) Uani 1 1 d . . . . .
H18A H 0.4621 0.3011 0.3987 0.053 Uiso 1 1 calc R U . . .
H18B H 0.4724 0.3307 0.3170 0.053 Uiso 1 1 calc R U . . .
H18C H 0.4136 0.3080 0.3416 0.053 Uiso 1 1 calc R U . . .
C19 C 0.41980(15) 0.3269(2) 0.6510(2) 0.0215(8) Uani 1 1 d . . . . .
C20 C 0.48091(16) 0.3241(3) 0.6437(3) 0.0327(10) Uani 1 1 d . . . . .
H20A H 0.4945 0.3727 0.6344 0.049 Uiso 1 1 calc R U . . .
H20B H 0.4905 0.2924 0.6025 0.049 Uiso 1 1 calc R U . . .
H20C H 0.4965 0.3054 0.6895 0.049 Uiso 1 1 calc R U . . .
C21 C 0.4091(2) 0.3700(3) 0.7210(3) 0.0447(14) Uani 1 1 d . . . . .
H21A H 0.4292 0.3490 0.7623 0.067 Uiso 1 1 calc R U . . .
H21B H 0.3710 0.3686 0.7320 0.067 Uiso 1 1 calc R U . . .
H21C H 0.4203 0.4201 0.7136 0.067 Uiso 1 1 calc R U . . .
C22 C 0.4002(2) 0.2496(3) 0.6591(3) 0.0378(11) Uani 1 1 d . . . . .
H22A H 0.4179 0.2270 0.7015 0.057 Uiso 1 1 calc R U . . .
H22B H 0.4084 0.2225 0.6142 0.057 Uiso 1 1 calc R U . . .
H22C H 0.3616 0.2497 0.6669 0.057 Uiso 1 1 calc R U . . .
C23 C 0.27237(17) 0.4679(2) 0.5183(2) 0.0222(8) Uani 1 1 d . . . . .
H23 H 0.2630 0.4868 0.4712 0.027 Uiso 1 1 calc R U . . .
C24 C 0.20007(17) 0.5372(2) 0.5576(3) 0.0259(9) Uani 1 1 d . . . . .
C25 C 0.19189(19) 0.5901(3) 0.6108(3) 0.0317(10) Uani 1 1 d . . . . .
H25 H 0.2123 0.5902 0.6551 0.038 Uiso 1 1 calc R U . . .
C26 C 0.1536(2) 0.6428(3) 0.5987(3) 0.0383(12) Uani 1 1 d . . . . .
H26 H 0.1481 0.6791 0.6348 0.046 Uiso 1 1 calc R U . . .
C27 C 0.1233(2) 0.6429(3) 0.5343(4) 0.0426(13) Uani 1 1 d . . . . .
H27 H 0.0978 0.6798 0.5259 0.051 Uiso 1 1 calc R U . . .
C28 C 0.1305(2) 0.5889(3) 0.4825(4) 0.0435(13) Uani 1 1 d . . . . .
H28 H 0.1090 0.5880 0.4392 0.052 Uiso 1 1 calc R U . . .
C29 C 0.16925(19) 0.5356(3) 0.4935(3) 0.0329(10) Uani 1 1 d . . . . .
H29 H 0.1744 0.4988 0.4577 0.040 Uiso 1 1 calc R U . . .
C30 C 0.16588(15) 0.3440(2) 0.5650(2) 0.0162(7) Uani 1 1 d . . . . .
C31 C 0.11220(15) 0.3678(2) 0.5640(2) 0.0162(7) Uani 1 1 d . . . . .
C32 C 0.08565(16) 0.3732(2) 0.4971(2) 0.0191(8) Uani 1 1 d . . . . .
H32 H 0.0498 0.3895 0.4978 0.023 Uiso 1 1 calc R U . . .
C33 C 0.10803(16) 0.3560(2) 0.4280(2) 0.0200(8) Uani 1 1 d . . . . .
C34 C 0.15876(16) 0.3275(2) 0.4302(2) 0.0200(8) Uani 1 1 d . . . . .
H34 H 0.1749 0.3133 0.3852 0.024 Uiso 1 1 calc R U . . .
C35 C 0.18765(15) 0.3187(2) 0.4969(2) 0.0175(8) Uani 1 1 d . . . . .
C36 C 0.07454(17) 0.3637(2) 0.3569(2) 0.0256(8) Uani 1 1 d . . . . .
C37 C 0.1084(2) 0.3595(3) 0.2883(3) 0.0344(11) Uani 1 1 d . . . . .
H37A H 0.1351 0.3981 0.2894 0.052 Uiso 1 1 calc R U . . .
H37B H 0.0858 0.3651 0.2444 0.052 Uiso 1 1 calc R U . . .
H37C H 0.1264 0.3127 0.2865 0.052 Uiso 1 1 calc R U . . .
C38 C 0.0344(2) 0.3014(3) 0.3552(3) 0.0468(13) Uani 1 1 d . . . . .
H38A H 0.0129 0.3044 0.3100 0.070 Uiso 1 1 calc R U . . .
H38B H 0.0110 0.3047 0.3983 0.070 Uiso 1 1 calc R U . . .
H38C H 0.0535 0.2554 0.3563 0.070 Uiso 1 1 calc R U . . .
C39 C 0.0449(2) 0.4357(3) 0.3563(3) 0.0476(14) Uani 1 1 d . . . . .
H39A H 0.0706 0.4753 0.3594 0.071 Uiso 1 1 calc R U . . .
H39B H 0.0209 0.4378 0.3988 0.071 Uiso 1 1 calc R U . . .
H39C H 0.0241 0.4400 0.3106 0.071 Uiso 1 1 calc R U . . .
C40 C 0.08240(15) 0.3857(2) 0.6362(2) 0.0207(8) Uani 1 1 d . . . . .
C41 C 0.02199(16) 0.3932(2) 0.6215(2) 0.0263(9) Uani 1 1 d . . . . .
H41A H 0.0088 0.3497 0.5967 0.039 Uiso 1 1 calc R U . . .
H41B H 0.0154 0.4353 0.5900 0.039 Uiso 1 1 calc R U . . .
H41C H 0.0034 0.3993 0.6685 0.039 Uiso 1 1 calc R U . . .
C42 C 0.10180(19) 0.4576(2) 0.6682(3) 0.0308(10) Uani 1 1 d . . . . .
H42A H 0.0814 0.4690 0.7127 0.046 Uiso 1 1 calc R U . . .
H42B H 0.0967 0.4958 0.6314 0.046 Uiso 1 1 calc R U . . .
H42C H 0.1397 0.4538 0.6809 0.046 Uiso 1 1 calc R U . . .
C43 C 0.08998(19) 0.3253(3) 0.6934(2) 0.0304(10) Uani 1 1 d . . . . .
H43A H 0.1277 0.3220 0.7072 0.046 Uiso 1 1 calc R U . . .
H43B H 0.0783 0.2794 0.6721 0.046 Uiso 1 1 calc R U . . .
H43C H 0.0688 0.3361 0.7374 0.046 Uiso 1 1 calc R U . . .
C44 C 0.23466(15) 0.2750(2) 0.4904(2) 0.0192(8) Uani 1 1 d . . . . .
H44 H 0.2457 0.2648 0.4414 0.023 Uiso 1 1 calc R U . . .
C45 C 0.30526(15) 0.1982(2) 0.5249(2) 0.0192(8) Uani 1 1 d . . . . .
C46 C 0.33937(17) 0.2106(3) 0.4656(2) 0.0265(9) Uani 1 1 d . . . . .
H46 H 0.3358 0.2528 0.4361 0.032 Uiso 1 1 calc R U . . .
C47 C 0.37860(19) 0.1599(3) 0.4506(3) 0.0361(11) Uani 1 1 d . . . . .
H47 H 0.4017 0.1673 0.4099 0.043 Uiso 1 1 calc R U . . .
C48 C 0.38476(19) 0.0992(3) 0.4935(3) 0.0366(12) Uani 1 1 d . . . . .
H48 H 0.4114 0.0648 0.4818 0.044 Uiso 1 1 calc R U . . .
C49 C 0.35212(19) 0.0885(2) 0.5535(3) 0.0332(11) Uani 1 1 d . . . . .
H49 H 0.3568 0.0473 0.5841 0.040 Uiso 1 1 calc R U . . .
C50 C 0.31235(17) 0.1381(2) 0.5692(3) 0.0268(9) Uani 1 1 d . . . . .
H50 H 0.2899 0.1307 0.6105 0.032 Uiso 1 1 calc R U . . .
C51 C 0.33183(16) 0.8987(2) 0.5449(2) 0.0195(8) Uani 1 1 d . . . . .
C52 C 0.30423(15) 0.9275(2) 0.4828(2) 0.0189(8) Uani 1 1 d . . . . .
C53 C 0.32927(16) 0.9298(2) 0.4123(2) 0.0208(8) Uani 1 1 d . . . . .
H53 H 0.3097 0.9468 0.3707 0.025 Uiso 1 1 calc R U . . .
C54 C 0.38068(16) 0.9080(2) 0.4034(2) 0.0206(8) Uani 1 1 d . . . . .
C55 C 0.40853(16) 0.8861(2) 0.4676(2) 0.0223(8) Uani 1 1 d . . . . .
H55 H 0.4449 0.8731 0.4623 0.027 Uiso 1 1 calc R U . . .
C56 C 0.38665(15) 0.8820(2) 0.5385(2) 0.0177(8) Uani 1 1 d . . . . .
C57 C 0.40936(17) 0.9113(2) 0.3295(2) 0.0263(9) Uani 1 1 d . . . . .
C58 C 0.3720(2) 0.9360(3) 0.2667(3) 0.0352(11) Uani 1 1 d . . . . .
H58A H 0.3416 0.9030 0.2632 0.053 Uiso 1 1 calc R U . . .
H58B H 0.3915 0.9357 0.2199 0.053 Uiso 1 1 calc R U . . .
H58C H 0.3593 0.9849 0.2769 0.053 Uiso 1 1 calc R U . . .
C59 C 0.4562(2) 0.9642(3) 0.3351(3) 0.0384(12) Uani 1 1 d . . . . .
H59A H 0.4430 1.0117 0.3501 0.058 Uiso 1 1 calc R U . . .
H59B H 0.4736 0.9680 0.2870 0.058 Uiso 1 1 calc R U . . .
H59C H 0.4818 0.9466 0.3719 0.058 Uiso 1 1 calc R U . . .
C60 C 0.4304(2) 0.8362(3) 0.3103(3) 0.0415(12) Uani 1 1 d . . . . .
H60A H 0.4547 0.8198 0.3493 0.062 Uiso 1 1 calc R U . . .
H60B H 0.4495 0.8382 0.2633 0.062 Uiso 1 1 calc R U . . .
H60C H 0.4005 0.8025 0.3061 0.062 Uiso 1 1 calc R U . . .
C61 C 0.42184(16) 0.8613(2) 0.6044(2) 0.0243(9) Uani 1 1 d . . . . .
C62 C 0.41607(19) 0.9167(3) 0.6670(3) 0.0364(11) Uani 1 1 d . . . . .
H62A H 0.4291 0.9637 0.6502 0.055 Uiso 1 1 calc R U . . .
H62B H 0.4369 0.9009 0.7100 0.055 Uiso 1 1 calc R U . . .
H62C H 0.3785 0.9208 0.6807 0.055 Uiso 1 1 calc R U . . .
C63 C 0.40754(18) 0.7858(3) 0.6320(3) 0.0377(11) Uani 1 1 d . . . . .
H63A H 0.3702 0.7850 0.6474 0.056 Uiso 1 1 calc R U . . .
H63B H 0.4304 0.7733 0.6742 0.056 Uiso 1 1 calc R U . . .
H63C H 0.4129 0.7507 0.5922 0.056 Uiso 1 1 calc R U . . .
C64 C 0.48118(17) 0.8596(3) 0.5845(3) 0.0338(10) Uani 1 1 d . . . . .
H64A H 0.4877 0.8206 0.5492 0.051 Uiso 1 1 calc R U . . .
H64B H 0.5024 0.8514 0.6293 0.051 Uiso 1 1 calc R U . . .
H64C H 0.4913 0.9057 0.5623 0.051 Uiso 1 1 calc R U . . .
C65 C 0.25475(17) 0.9673(2) 0.4847(2) 0.0235(8) Uani 1 1 d . . . . .
H65 H 0.2404 0.9805 0.4380 0.028 Uiso 1 1 calc R U . . .
C66 C 0.18565(17) 1.0386(2) 0.5293(3) 0.0271(9) Uani 1 1 d . . . . .
C67 C 0.17709(19) 1.0898(3) 0.5837(3) 0.0328(10) Uani 1 1 d . . . . .
H67 H 0.1968 1.0877 0.6285 0.039 Uiso 1 1 calc R U . . .
C68 C 0.1398(2) 1.1444(3) 0.5730(3) 0.0410(13) Uani 1 1 d . . . . .
H68 H 0.1344 1.1793 0.6107 0.049 Uiso 1 1 calc R U . . .
C69 C 0.1108(2) 1.1483(3) 0.5085(4) 0.0481(15) Uani 1 1 d . . . . .
H69 H 0.0863 1.1865 0.5010 0.058 Uiso 1 1 calc R U . . .
C70 C 0.1176(2) 1.0958(3) 0.4542(4) 0.0508(15) Uani 1 1 d . . . . .
H70 H 0.0970 1.0976 0.4100 0.061 Uiso 1 1 calc R U . . .
C71 C 0.1547(2) 1.0409(3) 0.4648(3) 0.0376(11) Uani 1 1 d . . . . .
H71 H 0.1590 1.0048 0.4281 0.045 Uiso 1 1 calc R U . . .
C72 C 0.16529(15) 0.8428(2) 0.5696(2) 0.0161(7) Uani 1 1 d . . . . .
C73 C 0.11187(15) 0.8650(2) 0.5750(2) 0.0175(8) Uani 1 1 d . . . . .
C74 C 0.08156(16) 0.8711(2) 0.5104(2) 0.0203(8) Uani 1 1 d . . . . .
H74 H 0.0461 0.8884 0.5148 0.024 Uiso 1 1 calc R U . . .
C75 C 0.09970(16) 0.8534(2) 0.4396(2) 0.0224(8) Uani 1 1 d . . . . .
C76 C 0.14952(16) 0.8229(2) 0.4371(2) 0.0209(8) Uani 1 1 d . . . . .
H76 H 0.1625 0.8065 0.3909 0.025 Uiso 1 1 calc R U . . .
C77 C 0.18253(15) 0.8148(2) 0.5004(2) 0.0176(7) Uani 1 1 d . . . . .
C78 C 0.06426(18) 0.8627(3) 0.3712(2) 0.0281(9) Uani 1 1 d . . . . .
C79 C 0.0972(2) 0.8658(3) 0.3002(3) 0.0393(12) Uani 1 1 d . . . . .
H79A H 0.1235 0.9047 0.3041 0.059 Uiso 1 1 calc R U . . .
H79B H 0.0735 0.8750 0.2580 0.059 Uiso 1 1 calc R U . . .
H79C H 0.1155 0.8197 0.2931 0.059 Uiso 1 1 calc R U . . .
C80 C 0.0272(2) 0.7974(3) 0.3658(3) 0.0488(14) Uani 1 1 d . . . . .
H80A H 0.0485 0.7535 0.3602 0.073 Uiso 1 1 calc R U . . .
H80B H 0.0035 0.8029 0.3230 0.073 Uiso 1 1 calc R U . . .
H80C H 0.0059 0.7940 0.4109 0.073 Uiso 1 1 calc R U . . .
C81 C 0.0316(3) 0.9315(4) 0.3754(4) 0.0587(18) Uani 1 1 d . . . . .
H81A H 0.0077 0.9290 0.4179 0.088 Uiso 1 1 calc R U . . .
H81B H 0.0106 0.9370 0.3300 0.088 Uiso 1 1 calc R U . . .
H81C H 0.0555 0.9729 0.3810 0.088 Uiso 1 1 calc R U . . .
C82 C 0.08618(15) 0.8819(2) 0.6500(2) 0.0215(8) Uani 1 1 d . . . . .
C83 C 0.02544(16) 0.8895(2) 0.6430(3) 0.0296(9) Uani 1 1 d . . . . .
H83A H 0.0102 0.8984 0.6919 0.044 Uiso 1 1 calc R U . . .
H83B H 0.0105 0.8450 0.6225 0.044 Uiso 1 1 calc R U . . .
H83C H 0.0170 0.9299 0.6102 0.044 Uiso 1 1 calc R U . . .
C84 C 0.1080(2) 0.9526(3) 0.6824(3) 0.0365(11) Uani 1 1 d . . . . .
H84A H 0.1460 0.9469 0.6937 0.055 Uiso 1 1 calc R U . . .
H84B H 0.0888 0.9644 0.7277 0.055 Uiso 1 1 calc R U . . .
H84C H 0.1033 0.9915 0.6464 0.055 Uiso 1 1 calc R U . . .
C85 C 0.0967(2) 0.8198(3) 0.7042(3) 0.0368(12) Uani 1 1 d . . . . .
H85A H 0.1351 0.8125 0.7096 0.055 Uiso 1 1 calc R U . . .
H85B H 0.0802 0.7756 0.6853 0.055 Uiso 1 1 calc R U . . .
H85C H 0.0814 0.8317 0.7524 0.055 Uiso 1 1 calc R U . . .
C86 C 0.22966(16) 0.7729(2) 0.4883(2) 0.0207(8) Uani 1 1 d . . . . .
H86 H 0.2359 0.7588 0.4387 0.025 Uiso 1 1 calc R U . . .
C87 C 0.30739(15) 0.7059(2) 0.5118(2) 0.0194(8) Uani 1 1 d . . . . .
C88 C 0.33314(17) 0.7196(2) 0.4459(3) 0.0260(9) Uani 1 1 d . . . . .
H88 H 0.3228 0.7593 0.4160 0.031 Uiso 1 1 calc R U . . .
C89 C 0.37431(19) 0.6747(3) 0.4242(3) 0.0344(11) Uani 1 1 d . . . . .
H89 H 0.3921 0.6835 0.3790 0.041 Uiso 1 1 calc R U . . .
C90 C 0.38969(18) 0.6167(3) 0.4684(3) 0.0346(11) Uani 1 1 d . . . . .
H90 H 0.4176 0.5857 0.4530 0.042 Uiso 1 1 calc R U . . .
C91 C 0.36444(18) 0.6044(2) 0.5344(3) 0.0316(10) Uani 1 1 d . . . . .
H91 H 0.3754 0.5657 0.5652 0.038 Uiso 1 1 calc R U . . .
C92 C 0.32280(17) 0.6489(2) 0.5557(3) 0.0255(9) Uani 1 1 d . . . . .
H92 H 0.3049 0.6400 0.6009 0.031 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Zn1 O2 115.23(15) . . ?
C1 Zn1 N2 132.40(16) . . ?
O2 Zn1 N2 93.01(12) . . ?
C1 Zn1 O1 124.10(15) . . ?
O2 Zn1 O1 85.66(10) . . ?
N2 Zn1 O1 93.88(12) . . ?
C9 O1 Zn2 124.7(2) . . ?
C9 O1 Zn1 125.1(2) . . ?
Zn2 O1 Zn1 88.07(10) . . ?
C23 N1 C24 118.0(3) . . ?
C23 N1 Zn2 121.3(3) . . ?
C24 N1 Zn2 120.4(3) . . ?
C2 C1 Zn1 121.2(3) . . ?
C2 C1 H1A 107.0 . . ?
Zn1 C1 H1A 107.0 . . ?
C2 C1 H1B 107.0 . . ?
Zn1 C1 H1B 107.0 . . ?
H1A C1 H1B 106.8 . . ?
C3 Zn2 N1 139.25(18) . . ?
C3 Zn2 O1 117.96(16) . . ?
N1 Zn2 O1 93.88(12) . . ?
C3 Zn2 O2 113.75(17) . . ?
N1 Zn2 O2 91.93(12) . . ?
O1 Zn2 O2 85.83(11) . . ?
C30 O2 Zn1 125.5(2) . . ?
C30 O2 Zn2 127.1(2) . . ?
Zn1 O2 Zn2 88.68(10) . . ?
C44 N2 C45 120.2(3) . . ?
C44 N2 Zn1 122.1(3) . . ?
C45 N2 Zn1 117.6(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C5 Zn3 O4 123.12(16) . . ?
C5 Zn3 N4 131.13(18) . . ?
O4 Zn3 N4 94.24(12) . . ?
C5 Zn3 O3 116.93(17) . . ?
O4 Zn3 O3 85.81(11) . . ?
N4 Zn3 O3 93.95(12) . . ?
C51 O3 Zn4 124.2(2) . . ?
C51 O3 Zn3 123.8(2) . . ?
Zn4 O3 Zn3 90.57(10) . . ?
C65 N3 C66 118.0(4) . . ?
C65 N3 Zn4 120.7(3) . . ?
C66 N3 Zn4 121.3(3) . . ?
C4 C3 Zn2 113.7(3) . . ?
C4 C3 H3A 108.8 . . ?
Zn2 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
Zn2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C7 Zn4 O3 117.01(18) . . ?
C7 Zn4 N3 135.85(19) . . ?
O3 Zn4 N3 94.50(13) . . ?
C7 Zn4 O4 117.46(19) . . ?
O3 Zn4 O4 84.69(10) . . ?
N3 Zn4 O4 94.20(12) . . ?
C72 O4 Zn3 125.6(2) . . ?
C72 O4 Zn4 118.9(2) . . ?
Zn3 O4 Zn4 89.42(11) . . ?
C86 N4 C87 118.1(3) . . ?
C86 N4 Zn3 121.3(3) . . ?
C87 N4 Zn3 120.2(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Zn3 115.3(3) . . ?
C6 C5 H5A 108.5 . . ?
Zn3 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
Zn3 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 Zn4 115.8(4) . . ?
C8 C7 H7A 108.3 . . ?
Zn4 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
Zn4 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 C14 121.1(4) . . ?
O1 C9 C10 120.0(3) . . ?
C14 C9 C10 118.9(4) . . ?
C11 C10 C9 119.5(4) . . ?
C11 C10 C23 113.6(4) . . ?
C9 C10 C23 126.4(4) . . ?
C12 C11 C10 121.9(4) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 116.7(4) . . ?
C11 C12 C15 123.4(4) . . ?
C13 C12 C15 119.9(4) . . ?
C14 C13 C12 124.9(4) . . ?
C14 C13 H13 117.6 . . ?
C12 C13 H13 117.6 . . ?
C13 C14 C9 117.5(4) . . ?
C13 C14 C19 119.6(3) . . ?
C9 C14 C19 122.9(3) . . ?
C12 C15 C18 108.3(4) . . ?
C12 C15 C16 112.3(4) . . ?
C18 C15 C16 108.5(4) . . ?
C12 C15 C17 110.3(4) . . ?
C18 C15 C17 109.2(4) . . ?
C16 C15 C17 108.1(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C19 C21 110.8(4) . . ?
C22 C19 C20 107.5(4) . . ?
C21 C19 C20 105.6(4) . . ?
C22 C19 C14 109.2(3) . . ?
C21 C19 C14 111.4(4) . . ?
C20 C19 C14 112.2(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 C10 128.5(4) . . ?
N1 C23 H23 115.8 . . ?
C10 C23 H23 115.8 . . ?
C25 C24 C29 120.6(4) . . ?
C25 C24 N1 117.6(4) . . ?
C29 C24 N1 121.8(4) . . ?
C26 C25 C24 119.5(5) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 120.7(5) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 119.6(5) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 120.5(6) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C24 C29 C28 119.1(5) . . ?
C24 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
O2 C30 C31 121.9(3) . . ?
O2 C30 C35 120.7(3) . . ?
C31 C30 C35 117.4(3) . . ?
C32 C31 C30 119.1(3) . . ?
C32 C31 C40 119.4(3) . . ?
C30 C31 C40 121.4(3) . . ?
C31 C32 C33 124.6(4) . . ?
C31 C32 H32 117.7 . . ?
C33 C32 H32 117.7 . . ?
C34 C33 C32 115.6(4) . . ?
C34 C33 C36 124.1(4) . . ?
C32 C33 C36 120.1(3) . . ?
C33 C34 C35 122.6(4) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
C34 C35 C30 120.0(3) . . ?
C34 C35 C44 114.5(3) . . ?
C30 C35 C44 125.0(4) . . ?
C37 C36 C39 108.5(4) . . ?
C37 C36 C38 108.6(4) . . ?
C39 C36 C38 109.7(4) . . ?
C37 C36 C33 112.0(3) . . ?
C39 C36 C33 110.5(4) . . ?
C38 C36 C33 107.6(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C43 110.0(4) . . ?
C42 C40 C31 110.6(3) . . ?
C43 C40 C31 110.8(3) . . ?
C42 C40 C41 107.3(3) . . ?
C43 C40 C41 107.4(3) . . ?
C31 C40 C41 110.7(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N2 C44 C35 128.7(3) . . ?
N2 C44 H44 115.6 . . ?
C35 C44 H44 115.6 . . ?
C50 C45 C46 120.0(4) . . ?
C50 C45 N2 119.0(4) . . ?
C46 C45 N2 121.0(4) . . ?
C47 C46 C45 118.4(4) . . ?
C47 C46 H46 120.8 . . ?
C45 C46 H46 120.8 . . ?
C48 C47 C46 121.5(5) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C47 C48 C49 119.8(4) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C48 C49 C50 119.7(5) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C45 C50 C49 120.5(4) . . ?
C45 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
O3 C51 C56 120.0(4) . . ?
O3 C51 C52 120.8(4) . . ?
C56 C51 C52 119.2(4) . . ?
C51 C52 C53 120.2(4) . . ?
C51 C52 C65 126.0(4) . . ?
C53 C52 C65 112.9(4) . . ?
C54 C53 C52 121.3(4) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.3 . . ?
C53 C54 C55 116.9(4) . . ?
C53 C54 C57 123.0(4) . . ?
C55 C54 C57 119.9(4) . . ?
C56 C55 C54 125.0(4) . . ?
C56 C55 H55 117.5 . . ?
C54 C55 H55 117.5 . . ?
C55 C56 C51 116.7(4) . . ?
C55 C56 C61 120.0(4) . . ?
C51 C56 C61 123.3(4) . . ?
C54 C57 C60 109.2(4) . . ?
C54 C57 C59 109.5(4) . . ?
C60 C57 C59 109.3(4) . . ?
C54 C57 C58 111.8(4) . . ?
C60 C57 C58 108.2(4) . . ?
C59 C57 C58 108.8(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C56 C61 C63 110.5(4) . . ?
C56 C61 C64 112.3(4) . . ?
C63 C61 C64 106.7(4) . . ?
C56 C61 C62 110.5(4) . . ?
C63 C61 C62 110.3(4) . . ?
C64 C61 C62 106.3(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N3 C65 C52 128.8(4) . . ?
N3 C65 H65 115.6 . . ?
C52 C65 H65 115.6 . . ?
C67 C66 C71 119.0(4) . . ?
C67 C66 N3 118.0(4) . . ?
C71 C66 N3 123.0(4) . . ?
C66 C67 C68 120.5(5) . . ?
C66 C67 H67 119.7 . . ?
C68 C67 H67 119.7 . . ?
C69 C68 C67 120.5(5) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C68 C69 C70 119.8(5) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
C71 C70 C69 119.8(6) . . ?
C71 C70 H70 120.1 . . ?
C69 C70 H70 120.1 . . ?
C70 C71 C66 120.3(5) . . ?
C70 C71 H71 119.8 . . ?
C66 C71 H71 119.8 . . ?
O4 C72 C73 121.5(3) . . ?
O4 C72 C77 121.0(3) . . ?
C73 C72 C77 117.5(4) . . ?
C74 C73 C72 118.8(4) . . ?
C74 C73 C82 119.6(3) . . ?
C72 C73 C82 121.6(4) . . ?
C73 C74 C75 124.6(4) . . ?
C73 C74 H74 117.7 . . ?
C75 C74 H74 117.7 . . ?
C76 C75 C74 115.2(4) . . ?
C76 C75 C78 123.1(4) . . ?
C74 C75 C78 121.5(4) . . ?
C75 C76 C77 123.1(4) . . ?
C75 C76 H76 118.5 . . ?
C77 C76 H76 118.5 . . ?
C76 C77 C72 119.5(3) . . ?
C76 C77 C86 114.4(3) . . ?
C72 C77 C86 125.9(4) . . ?
C81 C78 C80 109.9(5) . . ?
C81 C78 C75 111.4(4) . . ?
C80 C78 C75 108.2(4) . . ?
C81 C78 C79 107.7(5) . . ?
C80 C78 C79 107.9(4) . . ?
C75 C78 C79 111.6(4) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C85 C82 C84 109.7(4) . . ?
C85 C82 C83 106.8(3) . . ?
C84 C82 C83 107.8(4) . . ?
C85 C82 C73 109.9(3) . . ?
C84 C82 C73 111.1(3) . . ?
C83 C82 C73 111.5(4) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N4 C86 C77 128.5(4) . . ?
N4 C86 H86 115.8 . . ?
C77 C86 H86 115.8 . . ?
C92 C87 C88 120.5(4) . . ?
C92 C87 N4 118.6(4) . . ?
C88 C87 N4 120.9(4) . . ?
C87 C88 C89 119.1(4) . . ?
C87 C88 H88 120.4 . . ?
C89 C88 H88 120.4 . . ?
C88 C89 C90 120.4(4) . . ?
C88 C89 H89 119.8 . . ?
C90 C89 H89 119.8 . . ?
C91 C90 C89 119.9(4) . . ?
C91 C90 H90 120.0 . . ?
C89 C90 H90 120.0 . . ?
C90 C91 C92 119.7(4) . . ?
C90 C91 H91 120.2 . . ?
C92 C91 H91 120.2 . . ?
C87 C92 C91 120.3(4) . . ?
C87 C92 H92 119.8 . . ?
C91 C92 H92 119.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 C1 1.975(4) . ?
Zn1 O2 2.013(3) . ?
Zn1 N2 2.017(3) . ?
Zn1 O1 2.195(3) . ?
O1 C9 1.338(5) . ?
O1 Zn2 2.022(3) . ?
N1 C23 1.290(5) . ?
N1 C24 1.438(5) . ?
N1 Zn2 2.014(3) . ?
C1 C2 1.513(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
Zn2 C3 1.984(4) . ?
Zn2 O2 2.180(3) . ?
O2 C30 1.334(5) . ?
N2 C44 1.297(5) . ?
N2 C45 1.422(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
Zn3 C5 1.972(4) . ?
Zn3 O4 2.006(3) . ?
Zn3 N4 2.013(3) . ?
Zn3 O3 2.171(3) . ?
O3 C51 1.338(5) . ?
O3 Zn4 2.007(3) . ?
N3 C65 1.279(5) . ?
N3 C66 1.438(5) . ?
N3 Zn4 2.028(4) . ?
C3 C4 1.532(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
Zn4 C7 1.967(4) . ?
Zn4 O4 2.212(3) . ?
O4 C72 1.341(5) . ?
N4 C86 1.309(5) . ?
N4 C87 1.433(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.505(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.479(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.417(5) . ?
C9 C10 1.429(6) . ?
C10 C11 1.420(5) . ?
C10 C23 1.432(6) . ?
C11 C12 1.373(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.405(6) . ?
C12 C15 1.526(5) . ?
C13 C14 1.391(5) . ?
C13 H13 0.9500 . ?
C14 C19 1.544(5) . ?
C15 C18 1.532(6) . ?
C15 C16 1.535(6) . ?
C15 C17 1.543(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C22 1.523(6) . ?
C19 C21 1.523(6) . ?
C19 C20 1.543(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C24 C25 1.391(7) . ?
C24 C29 1.392(7) . ?
C25 C26 1.387(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.401(7) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.419(5) . ?
C30 C35 1.431(5) . ?
C31 C32 1.383(6) . ?
C31 C40 1.545(5) . ?
C32 C33 1.412(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(6) . ?
C33 C36 1.541(6) . ?
C34 C35 1.414(5) . ?
C34 H34 0.9500 . ?
C35 C44 1.437(5) . ?
C36 C37 1.511(6) . ?
C36 C39 1.529(6) . ?
C36 C38 1.535(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.532(6) . ?
C40 C43 1.537(6) . ?
C40 C41 1.546(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44 0.9500 . ?
C45 C50 1.383(6) . ?
C45 C46 1.398(6) . ?
C46 C47 1.391(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.375(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.380(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.389(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.417(6) . ?
C51 C52 1.421(6) . ?
C52 C53 1.427(5) . ?
C52 C65 1.447(6) . ?
C53 C54 1.364(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.414(6) . ?
C54 C57 1.523(5) . ?
C55 C56 1.401(6) . ?
C55 H55 0.9500 . ?
C56 C61 1.530(6) . ?
C57 C60 1.532(7) . ?
C57 C59 1.534(6) . ?
C57 C58 1.540(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C63 1.531(6) . ?
C61 C64 1.536(6) . ?
C61 C62 1.538(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65 0.9500 . ?
C66 C67 1.386(7) . ?
C66 C71 1.400(7) . ?
C67 C68 1.392(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.375(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.395(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.394(7) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 C73 1.408(5) . ?
C72 C77 1.426(5) . ?
C73 C74 1.397(6) . ?
C73 C82 1.539(5) . ?
C74 C75 1.402(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.375(6) . ?
C75 C78 1.531(5) . ?
C76 C77 1.419(5) . ?
C76 H76 0.9500 . ?
C77 C86 1.434(6) . ?
C78 C81 1.519(7) . ?
C78 C80 1.531(7) . ?
C78 C79 1.533(7) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C85 1.535(6) . ?
C82 C84 1.536(6) . ?
C82 C83 1.537(5) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86 0.9500 . ?
C87 C92 1.378(6) . ?
C87 C88 1.383(6) . ?
C88 C89 1.387(6) . ?
C88 H88 0.9500 . ?
C89 C90 1.395(7) . ?
C89 H89 0.9500 . ?
C90 C91 1.374(7) . ?
C90 H90 0.9500 . ?
C91 C92 1.389(6) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
